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BDBM50335614

E3L053009
Internal ID: BDB053009
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB053009/BDB053009.sdf
Basic Properties
Compound ID
E3L053009
Internal ID
BDB053009
Molecular formula
C26H28BrN7O
Molecular weight
534.462000
Exact mass
533.153871
XLogP
4.2141
TPSA
80.3900
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 277.00000000 nM
1 activity record(s) imported
InChIKey
HQYNZSUEBKJXEL-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5ccccc5)CC4)c3[nH]2)cc1
Aliases
BDBM50335614 (preferred) 2-(4-(6-Bromo-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-phenylacetamide (source_name) BDBM50335614 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50335614 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50335614 Open - 10.1016/j.ejmech.2010.10.017 PMID: 21093113
PubChem CID53316508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(-c2nc3ncc(Br)c(N4CCN(CC(=O)Nc5ccccc5)CC4)c3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053009/BDB053009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053009/BDB053009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053009/BDB053009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053009/BDB053009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053009/BDB053009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50335614 IC50 277 nM Moderate DOI: 10.1016/j.ejmech.2010.10.017
PMID: 21093113 		1